Premium
A quantum mechanical investigation of the annealing energy for phosphodiester, formacetal, and thioformacetal backbones
Author(s) -
Brown Frank K.,
Veal James M.
Publication year - 1993
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560480708
Subject(s) - phosphodiester bond , steric effects , torsion (gastropod) , ab initio , linker , chemistry , duplex (building) , basis set , computational chemistry , quantum , ab initio quantum chemistry methods , crystallography , stereochemistry , dna , molecule , density functional theory , physics , quantum mechanics , organic chemistry , biochemistry , rna , medicine , surgery , computer science , gene , operating system
The changes in the annealing properties of a DNA duplex upon replacement of one phosphodiester linker by a formacetal or thioformacetal linker have been investigated using ab initio quantum mechanics. Potential energy as a function of torsional angle was evaluated using the 6‐;31G* basis set. The detrimental effect of the formacetal linker on the T m of the duplex (−3°C) is attributed primarily to a much stronger stereoelectronic effect for a COCO torsion than that for a COPO torsion. The effects of the thioformacetal linkers on T m can be rationalized based on torsion angle potential and steric interactions. © 1993 John Wiley & Sons, Inc.
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom